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PUBCHEM-ZINC05557989

 MMsINC code: MMs03306466
Type: Neutral
Formula: C18H22N2O6
SMILES:   O(C)c1cc(ccc1OC)C1N2C(CCC2=O)C(C(O)=O)C1C(=O)NC
InChI:   InChI=1/C18H22N2O6/c1-19-17(22)15-14(18(23)24)10-5-7-13(21)20(10)16(15)9-4-6-11(25-2)12(8-9)26-3/h4,6,8,10,14-16H,5,7H2,1-3H3,(H,19,22)(H,23,24)/t10-,14+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -1.58852  SlogP: 0.908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164625  Sterimol/B1: 2.1162  Sterimol/B2: 2.91809  Sterimol/B3: 5.17445
  Sterimol/B4: 9.88267  Sterimol/L: 14.8839 
 
 Surface and Volume Properties
  Accessible surface: 590.896  Positive charged surface: 451.616  Negative charged surface: 139.28  Volume: 327.625
  Hydrophobic surface: 439.426  Hydrophilic surface: 151.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03306467
PUBCHEM-ZINC05557989